N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-5-methyl-1,3-thiazole-2-carboxamide

C25H23N7O5S2 — CID 21358492

About N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-5-methyl-1,3-thiazole-2-carboxamide

N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-5-methyl-1,3-thiazole-2-carboxamide (PubChem CID 21358492) has the molecular formula C25H23N7O5S2 and a molecular weight of 565.64 g/mol. Its IUPAC name is N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-5-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-5-methyl-1,3-thiazole-2-carboxamide
• PubChem CID: 21358492
• Molecular Formula: C25H23N7O5S2
• Molecular Weight: 565.64 g/mol
• Exact Mass: 565.12
• IUPAC Name: N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-5-methyl-1,3-thiazole-2-carboxamide
• SMILES: COc1cc(Nc2nc(N)c(-c3nc(-c4cccc(NC(=O)c5ncc(C)s5)c4)no3)s2)cc(OC)c1OC
• InChI: InChI=1S/C25H23N7O5S2/c1-12-11-27-24(38-12)22(33)28-14-7-5-6-13(8-14)21-31-23(37-32-21)19-20(26)30-25(39-19)29-15-9-16(34-2)18(36-4)17(10-15)35-3/h5-11H,26H2,1-4H3,(H,28,33)(H,29,30)
• InChIKey: VKWFDKCNGYPTQF-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 159.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	565.64
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-5-methyl-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-5-methyl-1,3-thiazole-2-carboxamide (CID 21358492) is N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-5-methyl-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-5-methyl-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-5-methyl-1,3-thiazole-2-carboxamide is COc1cc(Nc2nc(N)c(-c3nc(-c4cccc(NC(=O)c5ncc(C)s5)c4)no3)s2)cc(OC)c1OC.

What is the InChIKey of N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-5-methyl-1,3-thiazole-2-carboxamide?

The InChIKey is VKWFDKCNGYPTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O5S2/c1-12-11-27-24(38-12)22(33)28-14-7-5-6-13(8-14)21-31-23(37-32-21)19-20(26)30-25(39-19)29-15-9-16(34-2)18(36-4)17(10-15)35-3/h5-11H,26H2,1-4H3,(H,28,33)(H,29,30).

What are the key properties of N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-5-methyl-1,3-thiazole-2-carboxamide?

N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-5-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 565.64 g/mol, XLogP of 5.23, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-5-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 21358492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).